#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_1 
# Energy:          -141.9486261 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure1.cif
# Job no:          job1
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_1
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.079375
_cell_length_b 8.028177
_cell_length_c 6.919633
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.456696 0.041687 0.991650
C47 C 1.492077 -0.129859 0.901683
O48 O 1.649928 -0.154611 0.930475
C49 C 1.710030 -0.009496 0.996310
N50 N 1.604441 0.103808 1.029940
O51 O 1.844742 0.005126 1.019947
C52 C 1.360623 0.033541 1.172894
O53 O 1.416186 -0.077379 1.316208
H54 H 1.400149 0.122709 0.887161
H55 H 1.507501 -0.033030 1.376440
H56 H 1.472495 -0.131450 0.745775
H57 H 1.623069 0.217798 1.093941
H58 H 1.346979 0.159790 1.232672
H59 H 1.434314 -0.233094 0.971496
H60 H 1.251898 -0.013075 1.129707
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_2 
# Energy:          -141.7507620 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure3.cif
# Job no:          job3
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.791388
_cell_length_b 5.355144
_cell_length_c 9.139382
_cell_angle_alpha 90.000000
_cell_angle_beta 100.382544
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.767174 1.903612 0.745543
C17 C 0.762925 2.116689 0.631564
O18 O 0.582833 2.290258 0.664847
C19 C 0.533344 2.230674 0.800052
N20 N 0.643188 2.021135 0.852920
O21 O 0.401041 2.365079 0.860060
C22 C 1.013477 1.823181 0.818092
O23 O 1.128787 1.722817 0.706643
H24 H 0.669765 1.739984 0.694510
H25 H 1.240636 1.594934 0.755153
H26 H 0.711953 2.057372 0.516271
H27 H 0.614159 1.939649 0.950060
H28 H 1.108472 1.987116 0.872826
H29 H 0.929021 2.220075 0.645673
H30 H 1.000707 1.683735 0.905072
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_3 
# Energy:          -141.7825840 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure4.cif
# Job no:          job4
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_3
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 18.243991
_cell_length_b 5.763065
_cell_length_c 5.356030
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.624325 0.331180 0.309135
C47 C 1.564497 0.350023 0.512377
O48 O 1.582836 0.168809 0.695006
C49 C 1.650439 0.085838 0.641909
N50 N 1.677081 0.179427 0.432329
O51 O 1.680561 -0.059349 0.781434
C52 C 1.659010 0.563098 0.240244
O53 O 1.604377 0.708694 0.134001
H54 H 1.602534 0.248746 0.139627
H55 H 1.628537 0.806980 0.006142
H56 H 1.509270 0.314168 0.443697
H57 H 1.725861 0.124952 0.355097
H58 H 1.682718 0.641814 0.410384
H59 H 1.566069 0.516643 0.611347
H60 H 1.704157 0.532840 0.107347
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_4 
# Energy:          -141.7430033 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure5.cif
# Job no:          job5
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 11.073177
_cell_length_b 5.487623
_cell_length_c 5.656643
_cell_angle_alpha 90.000000
_cell_angle_beta 125.430868
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.744643 1.105851 0.567256
C17 C 0.646977 0.882294 0.510502
O18 O 0.679176 0.710066 0.354920
C19 C 0.806518 0.781586 0.393137
N20 N 0.851907 0.997458 0.527009
O21 O 0.866810 0.651830 0.307896
C22 C 0.821381 1.211681 0.870754
O23 O 0.711967 1.301216 0.904843
H24 H 0.681156 1.250175 0.405963
H25 H 0.760908 1.423946 1.062740
H26 H 0.527735 0.915954 0.374384
H27 H 0.943554 1.084098 0.563012
H28 H 0.889229 1.067285 1.031114
H29 H 0.679504 0.793134 0.713326
H30 H 0.897039 1.358297 0.899853
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_5 
# Energy:          -141.6632520 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure6.cif
# Job no:          job6
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 4.515652
_cell_length_b 7.138071
_cell_length_c 7.938973
_cell_angle_alpha 90.000000
_cell_angle_beta 85.236117
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.345109 1.927368 0.283467
C17 C 0.435664 2.127057 0.226571
O18 O 0.362333 2.139084 0.051403
C19 C 0.184144 1.992693 0.018953
N20 N 0.151096 1.875958 0.152509
O21 O 0.069799 1.982104 -0.118012
C22 C 0.185966 1.922382 0.460117
O23 O 0.373222 2.014436 0.570104
H24 H 0.539106 1.833944 0.279187
H25 H 0.274992 2.007425 0.685970
H26 H 0.673152 2.154621 0.228580
H27 H 0.070171 1.742804 0.140444
H28 H -0.031961 1.992440 0.459447
H29 H 0.310165 2.236031 0.298714
H30 H 0.145579 1.775492 0.497986
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_6 
# Energy:          -141.7016807 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure7.cif
# Job no:          job7
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_6
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 10.663481
_cell_length_b 11.314011
_cell_length_c 4.545259
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.533560 1.014155 1.172747
C47 C 1.598308 0.909110 1.022462
O48 O 1.500386 0.857514 0.836235
C49 C 1.387412 0.898970 0.929007
N50 N 1.402411 0.978416 1.146274
O51 O 1.288202 0.863631 0.814386
C52 C 1.553104 1.132795 1.019815
O53 O 1.680724 1.166701 1.046756
H54 H 1.562334 1.020278 1.403946
H55 H 1.692744 1.239731 0.929686
H56 H 1.628586 0.841695 1.179873
H57 H 1.329409 1.031217 1.217283
H58 H 1.524643 1.124764 0.787048
H59 H 1.677006 0.932850 0.880496
H60 H 1.489862 1.198493 1.120394
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_7 
# Energy:          -141.6910045 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure8.cif
# Job no:          job8
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_7
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 17.534026
_cell_length_b 5.158395
_cell_length_c 5.652478
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.901445 0.192402 0.036004
C47 C 1.906549 0.462744 -0.081003
O48 O 1.833927 0.503088 -0.200239
C49 C 1.787311 0.298482 -0.153227
N50 N 1.824282 0.117224 -0.028674
O51 O 1.720681 0.293771 -0.228051
C52 C 1.913356 0.201229 0.303847
O53 O 1.914803 -0.049898 0.410948
H54 H 1.942881 0.057726 -0.042998
H55 H 1.863891 -0.129942 0.395103
H56 H 1.951932 0.476310 -0.213012
H57 H 1.798496 -0.045077 0.038452
H58 H 1.969384 0.289107 0.336434
H59 H 1.913396 0.616452 0.051116
H60 H 1.869234 0.326420 0.382439
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_8 
# Energy:          -141.7752429 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure9.cif
# Job no:          job9
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_8
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.121759
_cell_length_b 7.179722
_cell_length_c 8.556859
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.415900 0.031514 -0.044300
C47 C 1.496274 0.110730 0.098801
O48 O 1.456078 0.308101 0.100887
C49 C 1.403473 0.353760 -0.043496
N50 N 1.394296 0.201467 -0.135075
O51 O 1.371357 0.516174 -0.078851
C52 C 1.268157 -0.058193 -0.001888
O53 O 1.285899 -0.209671 0.103658
H54 H 1.484830 -0.068768 -0.107328
H55 H 1.322468 -0.320580 0.044064
H56 H 1.615641 0.100761 0.088329
H57 H 1.334142 0.207846 -0.237981
H58 H 1.199006 0.046247 0.056450
H59 H 1.462142 0.046955 0.208817
H60 H 1.210705 -0.102380 -0.108811
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_9 
# Energy:          -141.7713196 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure10.cif
# Job no:          job10
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_9
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 12.024593
_cell_length_b 9.270304
_cell_length_c 4.827060
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.364774 0.249878 -0.027630
C47 C 1.352941 0.084799 -0.053663
O48 O 1.418954 0.026374 0.175580
C49 C 1.485489 0.133973 0.277803
N50 N 1.463338 0.258625 0.148686
O51 O 1.554184 0.106670 0.461619
C52 C 1.263486 0.321846 0.102087
O53 O 1.238547 0.252713 0.358481
H54 H 1.380146 0.298883 -0.230612
H55 H 1.168677 0.295461 0.429561
H56 H 1.388734 0.043028 -0.245655
H57 H 1.499422 0.352967 0.210185
H58 H 1.280864 0.437634 0.130858
H59 H 1.267656 0.046873 -0.028319
H60 H 1.194067 0.311627 -0.045791
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_10 
# Energy:          -141.7823017 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure11.cif
# Job no:          job11
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_10
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 7.770252
_cell_length_b 4.664672
_cell_length_c 14.530662
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.256823 1.206852 0.863414
C47 C 1.452905 1.257585 0.865066
O48 O 1.513664 1.112466 0.948013
C49 C 1.386023 0.938652 0.979095
N50 N 1.241840 0.974377 0.929980
O51 O 1.413238 0.770744 1.044254
C52 C 1.191513 1.123090 0.768241
O53 O 1.244260 1.345916 0.707032
H54 H 1.186302 1.396573 0.887830
H55 H 1.197808 1.305335 0.644987
H56 H 1.489735 1.483141 0.869942
H57 H 1.126460 0.877134 0.946329
H58 H 1.246857 0.913957 0.748631
H59 H 1.518289 1.156394 0.806691
H60 H 1.050281 1.100302 0.769613
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_11 
# Energy:          -141.8207424 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure12.cif
# Job no:          job12
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_11
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.502625
_cell_length_b 6.814809
_cell_length_c 7.874269
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.904342 0.360163 0.140227
C47 C 1.783236 0.508506 0.120865
O48 O 1.820720 0.627820 -0.026275
C49 C 1.959941 0.597836 -0.062330
N50 N 2.012294 0.455667 0.038138
O51 O 2.019489 0.696735 -0.172742
C52 C 1.866959 0.153180 0.079017
O53 O 1.794493 0.152602 -0.079449
H54 H 1.937419 0.348947 0.273571
H55 H 1.863456 0.154788 -0.175239
H56 H 1.774003 0.605863 0.230547
H57 H 2.117796 0.420893 0.045258
H58 H 1.962740 0.062964 0.070435
H59 H 1.681661 0.439300 0.095809
H60 H 1.797110 0.086495 0.174127
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_12 
# Energy:          -141.6634470 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure13.cif
# Job no:          job13
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.305266
_cell_length_b 5.986117
_cell_length_c 9.105592
_cell_angle_alpha 90.000000
_cell_angle_beta 100.576556
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.160700 1.124372 0.206932
C17 C -0.012327 0.946704 0.258620
O18 O 0.109762 0.734369 0.232022
C19 C 0.269344 0.771701 0.130883
N20 N 0.282414 0.992036 0.104856
O21 O 0.373948 0.613733 0.078824
C22 C 0.357999 1.223407 0.334841
O23 O 0.234294 1.365122 0.426310
H24 H 0.047215 1.260611 0.147122
H25 H 0.178341 1.499120 0.366794
H26 H -0.204743 0.945268 0.190094
H27 H 0.400849 1.056114 0.037086
H28 H 0.454394 1.089808 0.406834
H29 H -0.023856 0.955395 0.377060
H30 H 0.503559 1.316009 0.287334
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_13 
# Energy:          -141.6609885 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure14.cif
# Job no:          job14
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_13
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 9.565396
_cell_length_b 6.631110
_cell_length_c 8.160269
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.219104 0.325006 0.693789
C47 C 1.112525 0.491399 0.653546
O48 O 1.198242 0.662699 0.601287
C49 C 1.334538 0.629335 0.650767
N50 N 1.344501 0.445650 0.718990
O51 O 1.424760 0.759423 0.629606
C52 C 1.240198 0.173384 0.554371
O53 O 1.112719 0.067719 0.523496
H54 H 1.189742 0.244603 0.806170
H55 H 1.130413 -0.076923 0.536714
H56 H 1.051569 0.538469 0.760871
H57 H 1.438647 0.383480 0.752780
H58 H 1.272274 0.255617 0.443138
H59 H 1.042717 0.452151 0.552557
H60 H 1.324198 0.067946 0.587225
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_14 
# Energy:          -141.7820785 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4HMO_pure_14_p212121.cif
# Job no:          job101
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_14
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 14.533054
_cell_length_b 4.645518
_cell_length_c 7.758602
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.613208 0.041738 0.506501
C47 C 1.614900 -0.009220 0.702851
O48 O 1.697870 0.136380 0.763645
C49 C 1.728979 0.310635 0.635739
N50 N 1.679844 0.274875 0.491404
O51 O 1.794180 0.479098 0.662897
C52 C 1.518073 0.126285 0.441247
O53 O 1.456792 -0.097069 0.494329
H54 H 1.637503 -0.148845 0.435825
H55 H 1.394723 -0.055925 0.448088
H56 H 1.619736 -0.235698 0.739767
H57 H 1.696271 0.372203 0.375787
H58 H 1.498601 0.336449 0.496581
H59 H 1.556578 0.092491 0.768387
H60 H 1.519384 0.148896 0.299793
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_15 
# Energy:          -141.6009996 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure17.cif
# Job no:          job17
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_15
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.569095
_cell_length_b 16.202401
_cell_length_c 6.943053
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.264860 0.892746 0.352719
C47 C 1.211365 0.820601 0.211069
O48 O 1.400149 0.837531 0.045108
C49 C 1.541822 0.911747 0.072175
N50 N 1.454843 0.946023 0.238873
O51 O 1.718419 0.937462 -0.047579
C52 C 1.414520 0.867057 0.539705
O53 O 1.209082 0.820489 0.650810
H54 H 1.059376 0.924526 0.387900
H55 H 1.266457 0.824797 0.786443
H56 H 0.986591 0.817248 0.158503
H57 H 1.565340 0.994752 0.298837
H58 H 1.610770 0.830062 0.506044
H59 H 1.278528 0.761125 0.271040
H60 H 1.484961 0.922530 0.618030
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_16 
# Energy:          -141.7543906 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4HMO_pure_16_p212121.cif
# Job no:          job102
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_16
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 7.888104
_cell_length_b 4.857491
_cell_length_c 13.776099
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.166194 0.185226 0.431145
C47 C 1.090197 -0.002507 0.352211
O48 O 1.157844 0.101541 0.260968
C49 C 1.290254 0.274829 0.281287
N50 N 1.306139 0.308884 0.377754
O51 O 1.373831 0.383613 0.215688
C52 C 1.219601 0.024217 0.520934
O53 O 1.073697 -0.128144 0.552026
H54 H 1.075051 0.345571 0.453215
H55 H 1.102313 -0.228881 0.614034
H56 H 0.952063 0.004753 0.348190
H57 H 1.401593 0.430997 0.406812
H58 H 1.324759 -0.115577 0.502475
H59 H 1.131875 -0.216518 0.360592
H60 H 1.261950 0.165243 0.578685
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_17 
# Energy:          -141.7566152 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure18.cif
# Job no:          job18
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_17
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 7.515557
_cell_length_b 9.954599
_cell_length_c 7.121348
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.286740 0.815402 1.197366
C47 C 1.355265 0.796467 1.399038
O48 O 1.539607 0.843695 1.391889
C49 C 1.558783 0.921882 1.236032
N50 N 1.408522 0.919858 1.132363
O51 O 1.697769 0.983773 1.201225
C52 C 1.090899 0.849386 1.176298
O53 O 1.042397 0.966840 1.278618
H54 H 1.307298 0.721914 1.116760
H55 H 0.911075 0.977593 1.262333
H56 H 1.354947 0.691553 1.443104
H57 H 1.409243 0.961657 0.999360
H58 H 1.062474 0.864147 1.025563
H59 H 1.284234 0.858959 1.501185
H60 H 1.013729 0.761463 1.223527
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_18 
# Energy:          -141.7670215 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure19.cif
# Job no:          job19
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_18
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 14.538435
_cell_length_b 4.648871
_cell_length_c 7.697594
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.612342 0.458717 -0.005876
C47 C 1.614332 0.514756 -0.203185
O48 O 1.697874 0.373322 -0.265047
C49 C 1.728707 0.195460 -0.137809
N50 N 1.678920 0.225246 0.007219
O51 O 1.794371 0.029230 -0.165936
C52 C 1.517220 0.371835 0.058555
O53 O 1.455403 0.593554 0.004962
H54 H 1.636619 0.646871 0.067446
H55 H 1.393593 0.551304 0.052348
H56 H 1.618488 0.742084 -0.238346
H57 H 1.695522 0.125354 0.122880
H58 H 1.498513 0.161949 0.002024
H59 H 1.556537 0.412554 -0.270470
H60 H 1.518157 0.348245 0.201059
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_19 
# Energy:          -141.9540376 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure20.cif
# Job no:          job20
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 10.850589
_cell_length_b 9.748197
_cell_length_c 5.113054
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.177069 0.298789 0.020783
C47 C 1.163630 0.157449 0.154025
O48 O 1.268508 0.147730 0.333690
C49 C 1.348877 0.250998 0.277103
N50 N 1.304200 0.331997 0.087794
O51 O 1.449468 0.261682 0.391740
C52 C 1.086414 0.407331 0.120218
O53 O 1.093253 0.426044 0.397251
H54 H 1.166343 0.289464 -0.191763
H55 H 1.033138 0.362050 0.481790
H56 H 1.170516 0.072123 0.015622
H57 H 1.348813 0.420360 0.026347
H58 H 1.106236 0.506388 0.027453
H59 H 1.079657 0.148161 0.270860
H60 H 0.992562 0.377175 0.062982
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_20 
# Energy:          -141.7691819 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure21.cif
# Job no:          job21
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_20
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 11.515154
_cell_length_b 5.541615
_cell_length_c 8.211561
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.580740 0.859380 0.000919
C47 C 1.594679 0.909620 0.183624
O48 O 1.663613 0.707032 0.243320
C49 C 1.717695 0.602725 0.113625
N50 N 1.681334 0.702507 -0.026632
O51 O 1.789112 0.438259 0.137471
C52 C 1.582603 1.089639 -0.101261
O53 O 1.498200 1.257920 -0.043244
H54 H 1.500433 0.757110 -0.023272
H55 H 1.420388 1.187337 -0.059907
H56 H 1.513923 0.912496 0.252747
H57 H 1.698250 0.627097 -0.138838
H58 H 1.667863 1.175716 -0.088855
H59 H 1.644551 1.075528 0.205350
H60 H 1.568368 1.044591 -0.230471
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_21 
# Energy:          -141.6419252 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure22.cif
# Job no:          job22
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_21
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 6.986622
_cell_length_b 9.560798
_cell_length_c 8.046283
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.083003 0.085370 0.986733
C47 C 1.038673 -0.067266 1.035386
O48 O 0.990309 -0.061799 1.212630
C49 C 0.968908 0.074449 1.259373
N50 N 1.006034 0.159871 1.130017
O51 O 0.919622 0.106984 1.401631
C52 C 0.987028 0.126102 0.823727
O53 O 1.045494 0.024948 0.703769
H54 H 1.238252 0.101926 0.977379
H55 H 0.992819 0.051513 0.594066
H56 H 1.159983 -0.137872 1.021539
H57 H 1.021822 0.264222 1.152424
H58 H 0.830580 0.124104 0.841673
H59 H 0.913094 -0.107765 0.969701
H60 H 1.028846 0.233126 0.787495
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_22 
# Energy:          -141.9093533 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure23.cif
# Job no:          job23
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_22
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 4.936045
_cell_length_b 8.396874
_cell_length_c 12.222561
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.701475 -0.028158 0.218793
C47 C 1.744626 -0.178569 0.148720
O48 O 1.990148 -0.146639 0.085413
C49 C 2.037906 0.013984 0.089139
N50 N 1.859260 0.085752 0.155562
O51 O 2.225795 0.076186 0.037299
C52 C 1.800484 -0.042688 0.336612
O53 O 2.083154 -0.082469 0.336913
H54 H 1.486249 0.003850 0.220408
H55 H 2.153992 -0.068049 0.413019
H56 H 1.578816 -0.197601 0.090605
H57 H 1.867387 0.207851 0.167627
H58 H 1.768195 0.071057 0.379488
H59 H 1.779866 -0.286800 0.196442
H60 H 1.681413 -0.135464 0.378627
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_23 
# Energy:          -141.6895658 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure24.cif
# Job no:          job24
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_23
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 9.448688
_cell_length_b 8.580373
_cell_length_c 5.747826
_cell_angle_alpha 90.000000
_cell_angle_beta 144.493184
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.856103 1.043538 0.145603
C17 C 0.866908 0.871781 0.081418
O18 O 0.727261 0.784840 0.067076
C19 C 0.613284 0.887350 0.058789
N20 N 0.678341 1.033723 0.096471
O21 O 0.471695 0.839355 0.022409
C22 C 0.777622 1.151887 -0.156161
O23 O 0.798976 1.313730 -0.074016
H24 H 1.032660 1.082907 0.450013
H25 H 0.692292 1.338188 -0.084501
H26 H 1.052848 0.826741 0.328747
H27 H 0.600764 1.131275 0.065893
H28 H 0.898798 1.129946 -0.142624
H29 H 0.780974 0.853268 -0.203795
H30 H 0.590615 1.121771 -0.460503
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_24 
# Energy:          -141.7723133 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure25.cif
# Job no:          job25
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_24
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 12.298026
_cell_length_b 5.099900
_cell_length_c 8.683617
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.155473 0.289324 0.953493
C47 C 1.056910 0.133641 0.892098
O48 O 0.962919 0.234876 0.975254
C49 C 0.994526 0.447470 1.060546
N50 N 1.101177 0.495355 1.040592
O51 O 0.928722 0.572164 1.139675
C52 C 1.227018 0.403046 0.826449
O53 O 1.271488 0.199327 0.731894
H54 H 1.205644 0.166633 1.030032
H55 H 1.326359 0.095943 0.792833
H56 H 1.062475 -0.076707 0.914639
H57 H 1.143685 0.622877 1.112341
H58 H 1.177552 0.528294 0.750786
H59 H 1.044177 0.167406 0.768554
H60 H 1.291803 0.524623 0.877203
#
# Structure prediction using Avant-garde Materials Simulation Software
# GRACE                                                               
#                                                                     
# Calculations by:  
# John Kendrick, Matthew Gourlay Marcus Neumann and Frank Leusen
#                                                                     
# This is structure 4HMO_E_25 
# Energy:          -141.8099295 kcals/mol/atom
# Job directory:   /home/jkendric/Data/Matthew/HMO/4OH-pure/Hybrid
# File name:       structures/4OHpure26.cif
# Job no:          job26
#
##############################################
# Avant-garde Materials Simulation           #
##############################################
#
data_4HMO_E_25
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 16.542638
_cell_length_b 7.020213
_cell_length_c 4.537077
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.367981 0.290981 0.287334
C47 C 1.454563 0.230365 0.198758
O48 O 1.444592 0.075118 -0.013713
C49 C 1.364726 0.033558 -0.038002
N50 N 1.319900 0.150310 0.127428
O51 O 1.341562 -0.098143 -0.202982
C52 C 1.347143 0.495252 0.203767
O53 O 1.366197 0.524963 -0.098975
H54 H 1.358499 0.277820 0.525484
H55 H 1.362048 0.662800 -0.140806
H56 H 1.489527 0.176039 0.385631
H57 H 1.259410 0.126368 0.170264
H58 H 1.282429 0.520495 0.248433
H59 H 1.487417 0.343941 0.085561
H60 H 1.382188 0.590543 0.347978
